11beta-Hydroxyboldione
PubChem CID: 9873539
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| Compound Synonyms | 11beta-Hydroxyboldione, 898-84-0, Kurchinin, (11S)-, 11beta-hydroxyandrosta-1,4-diene-3,17-dione, 5716EN1N08, (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione, 11beta-Hydroxyboldione, (+)-, 1,4-Androstadien-11beta-ol-3,17-dione, UNII-5716EN1N08, 11beta-Hydroxyandrosta-1,4-dien-3,17-dione, 11.BETA.-HYDROXYBOLDIONE, Androsta-1,4-diene-3,17-dione, 11beta-hydroxy-, 11b-Hydroxyboldione, Androsta-1,4-diene-3,17-dione, 11-hydroxy-, (11beta)-, 11.BETA.-HYDROXYBOLDIONE, (+)-, 1,4-ANDROSTADIEN-11.BETA.-OL-3,17-DIONE, 1,4-Androstadien-11-beta-ol-3,17-dione, 11.BETA.-HYDROXYANDROSTA-1,4-DIEN-3,17-DIONE, 11.BETA.-HYDROXYANDROSTA-1,4-DIENE-3,17-DIONE, ANDROSTA-1,4-DIENE-3,17-DIONE, 11.BETA.-HYDROXY-, ANDROSTA-1,4-DIENE-3,17-DIONE, 11-HYDROXY-, (11.BETA.)-, (11beta)-11-Hydroxy-androsta-1,4-diene-3,17-dione, Androsta-1,4-diene-3,17-dione, 11beta-hydroxy- (6CI,7CI,8CI), 1,4-Androstadien-11beta-ol-3,17-dione, 11beta-Hydroxyandrosta-1,4-dien-3,17-dione, 11beta-Hydroxyandrosta-1,4-diene-3,17-dione, 11beta-Hydroxyboldione, 11 beta -Hydroxyboldione, SCHEMBL4263827, DTXSID20432127, 11beta-Hydroxyandrosta-1,4-dien-3,17-dione (11beta-Hydroxyboldione), (11beta)-11-Hydroxyandrosta-1,4-diene-3,17-dione, 635-887-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(C)C4CCC23)C1 |
| Np Classifier Class | Androstane steroids |
| Deep Smiles | O=CC=C[C@]C=C6)CC[C@@H][C@@H]6[C@@H]O)C[C@][C@H]6CCC5=O)))))C)))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(O)C4CCC23)C1 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)CCC1C2CCC2C(=O)CCC21 |
| Inchi Key | ZHOLUHXKCIXGSR-KCZNZURUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | kurchinicin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)C=CC1, CO |
| Compound Name | 11beta-Hydroxyboldione |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 |
| Smiles | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145